Sunday, September 05, 2010

Handbook of Chemoinformatics Algorithms

As I was originally waiting for an actual copy inbox, which I still have not received, I had not blogged about it, but earlier this year the book "Handbook of Chemoinformatics Algorithms" by Jean-Loup Faulon and Andreas Bender got released for which I wrote a chapter on 3D molecular representation. Just wanted you to know.

The full list of chapters is: Representing 2D Chemical Structures with Molecular Graphs, Algorithms to Store and Retrieve 2D Chemical Structures, 3D Molecular Representations, Molecular Descriptors, Ligand- and Structure-Based Virtual Screening, Predictive Quantitative Structure–Activity Relationships Modeling: Data Preparation and the General Modeling Workflow, Predictive Quantitative Structure–Activity Relationships Modeling: Development and Validation of QSAR Models, Structure Enumeration and Sampling, Computer-Aided Molecular Design: Inverse Design, Computer-Aided Molecular Design: De Novo Design, Reaction Network Generation, Open Source Chemoinformatics Software and Database Technologies, Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures, Machine Learning-Based Bioinformatics Algorithms: Application to Chemicals, Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes.

This makes it a quite interesting read, I think. Let's hope the publisher gets me my copy soon.